# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 17:35:57 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: 3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1CN(C1)[S](=O)(=O)c2ccc(C)cc2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 V1H  V1H  3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine  ligand  31  16  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V1H
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 V1H  C01  C  CH3   0  -0.411  -21.5629  25.0542  -1.9640
 V1H  C03  C  C     0   0.012  -22.8388  23.1457  -2.3410
 V1H  C04  C  C     0  -0.307  -24.1051  23.3281  -1.4737
 V1H  C08  C  CR6   0  -0.239  -24.0944  20.9895   0.8971
 V1H  C09  C  CR16  0  -0.219  -23.0866  20.0436   1.0472
 V1H  C10  C  CR16  0  -0.286  -22.2492  20.1166   2.1477
 V1H  C11  C  CR6   0   0.112  -22.3986  21.1204   3.1036
 V1H  C12  C  CR16  0  -0.286  -23.4276  22.0467   2.9392
 V1H  C13  C  CR16  0  -0.219  -24.2748  21.9902   1.8455
 V1H  C14  C  CH3   0  -0.719  -21.4592  21.2171   4.2665
 V1H  C16  C  C     0  -0.306  -22.9955  21.6333  -2.1501
 V1H  N05  N  N     0  -0.570  -24.3651  21.8927  -1.6738
 V1H  O02  O  O2    0  -0.470  -21.6432  23.6510  -1.8571
 V1H  O07  O  OS    0  -0.651  -25.1131  19.6071  -1.0759
 V1H  O15  O  OS    0  -0.651  -26.3636  21.6348  -0.2370
 V1H  S06  S  S     0   1.392  -25.1142  20.9598  -0.5458
 V1H  H1   H  HCH3  0   0.240  -20.5862  25.3606  -1.5938
 V1H  H2   H  HCH3  0   0.212  -21.6649  25.3900  -3.0021
 V1H  H3   H  HCH3  0   0.215  -22.3309  25.5581  -1.3666
 V1H  H4   H  H     0   0.241  -23.0186  23.4543  -3.3784
 V1H  H5   H  H     0   0.255  -23.8542  23.5929  -0.4411
 V1H  H6   H  H     0   0.271  -24.8960  23.9779  -1.8429
 V1H  H7   H  HCR6  0   0.284  -22.9557  19.2503   0.3235
 V1H  H8   H  HCR6  0   0.263  -21.4664  19.3776   2.2667
 V1H  H9   H  HCR6  0   0.263  -23.5733  22.8238   3.6794
 V1H  H10  H  HCR6  0   0.284  -25.0721  22.7141   1.7436
 V1H  H11  H  HCH3  0   0.257  -20.6051  21.8480   4.0124
 V1H  H12  H  HCH3  0   0.250  -21.9426  21.6596   5.1364
 V1H  H13  H  HCH3  0   0.250  -21.0688  20.2402   4.5486
 V1H  H14  H  H     0   0.274  -22.9402  20.9974  -3.0315
 V1H  H15  H  H     0   0.256  -22.3224  21.2547  -1.3740

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 V1H  C01  O02  single    1.410  0.020  1.410
 V1H  C03  O02  single    1.385  0.020  1.385
 V1H  C03  C16  single    1.532  0.020  1.532
 V1H  C03  C04  single    1.546  0.020  1.546
 V1H  C16  N05  single    1.473  0.020  1.473
 V1H  C04  N05  single    1.472  0.020  1.472
 V1H  N05  S06  single    1.644  0.020  1.644
 V1H  O07  S06  double    1.453  0.020  1.453
 V1H  S06  O15  double    1.453  0.020  1.453
 V1H  S06  C08  single    1.767  0.020  1.767
 V1H  C08  C09  aromatic  1.390  0.020  1.390
 V1H  C08  C13  aromatic  1.390  0.020  1.390
 V1H  C09  C10  aromatic  1.385  0.020  1.385
 V1H  C13  C12  aromatic  1.385  0.020  1.385
 V1H  C10  C11  aromatic  1.394  0.020  1.394
 V1H  C12  C11  aromatic  1.394  0.020  1.394
 V1H  C11  C14  single    1.498  0.020  1.498
 V1H  C01  H1   single    0.970  0.020  1.090
 V1H  C01  H2   single    0.970  0.020  1.090
 V1H  C01  H3   single    0.970  0.020  1.090
 V1H  C03  H4   single    0.970  0.020  1.090
 V1H  C04  H5   single    0.970  0.020  1.090
 V1H  C04  H6   single    0.970  0.020  1.090
 V1H  C09  H7   single    0.930  0.020  1.080
 V1H  C10  H8   single    0.930  0.020  1.080
 V1H  C12  H9   single    0.930  0.020  1.080
 V1H  C13  H10  single    0.930  0.020  1.080
 V1H  C14  H11  single    0.970  0.020  1.090
 V1H  C14  H12  single    0.970  0.020  1.090
 V1H  C14  H13  single    0.970  0.020  1.090
 V1H  C16  H14  single    0.970  0.020  1.090
 V1H  C16  H15  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 V1H  H3   C01  H2   108.08  3.000
 V1H  H3   C01  H1   108.31  3.000
 V1H  H2   C01  H1   108.63  3.000
 V1H  H3   C01  O02  112.12  3.000
 V1H  H2   C01  O02  111.82  3.000
 V1H  H1   C01  O02  107.79  3.000
 V1H  H4   C03  O02  111.66  3.000
 V1H  H4   C03  C16  112.25  3.000
 V1H  O02  C03  C16  113.87  3.000
 V1H  H4   C03  C04  111.30  3.000
 V1H  C16  C03  C04   87.87  3.000
 V1H  O02  C03  C04  117.90  3.000
 V1H  H6   C04  H5   110.00  3.000
 V1H  H6   C04  N05  114.06  3.000
 V1H  H5   C04  N05  113.85  3.000
 V1H  H6   C04  C03  118.39  3.000
 V1H  H5   C04  C03  111.71  3.000
 V1H  N05  C04  C03   87.33  3.000
 V1H  S06  C08  C13  119.61  3.000
 V1H  C13  C08  C09  120.67  3.000
 V1H  S06  C08  C09  119.67  3.000
 V1H  H7   C09  C10  119.82  3.000
 V1H  H7   C09  C08  120.96  3.000
 V1H  C10  C09  C08  119.23  3.000
 V1H  H8   C10  C11  119.57  3.000
 V1H  H8   C10  C09  119.23  3.000
 V1H  C11  C10  C09  121.20  3.000
 V1H  C14  C11  C12  120.76  3.000
 V1H  C14  C11  C10  120.76  3.000
 V1H  C12  C11  C10  118.46  3.000
 V1H  H9   C12  C13  119.13  3.000
 V1H  H9   C12  C11  119.70  3.000
 V1H  C13  C12  C11  121.17  3.000
 V1H  H10  C13  C12  119.88  3.000
 V1H  H10  C13  C08  120.86  3.000
 V1H  C12  C13  C08  119.26  3.000
 V1H  H13  C14  H12  108.46  3.000
 V1H  H13  C14  H11  107.35  3.000
 V1H  H12  C14  H11  107.35  3.000
 V1H  H13  C14  C11  111.59  3.000
 V1H  H12  C14  C11  111.58  3.000
 V1H  H11  C14  C11  110.31  3.000
 V1H  H15  C16  H14  109.93  3.000
 V1H  H15  C16  N05  113.78  3.000
 V1H  H14  C16  N05  114.33  3.000
 V1H  H15  C16  C03  111.51  3.000
 V1H  H14  C16  C03  118.07  3.000
 V1H  N05  C16  C03   87.80  3.000
 V1H  S06  N05  C16  123.05  3.000
 V1H  S06  N05  C04  122.71  3.000
 V1H  C16  N05  C04   92.95  3.000
 V1H  C03  O02  C01  112.69  3.000
 V1H  O15  S06  O07  120.70  3.000
 V1H  O15  S06  N05  105.89  3.000
 V1H  O07  S06  N05  106.12  3.000
 V1H  O15  S06  C08  108.35  3.000
 V1H  O07  S06  C08  108.25  3.000
 V1H  N05  S06  C08  106.72  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 V1H  CONST_01  C11  C10  C09  C08     0.00   0.0  0
 V1H  CONST_02  C11  C12  C13  C08     0.00   0.0  0
 V1H  CONST_03  C12  C13  C08  C09     0.00   0.0  0
 V1H  CONST_04  C12  C11  C10  C09     0.00   0.0  0
 V1H  CONST_05  C13  C08  C09  C10     0.00   0.0  0
 V1H  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 V1H  CONST_07  C14  C11  C10  C09   180.00   0.0  0
 V1H  CONST_08  S06  C08  C09  C10   180.00   0.0  0
 V1H  CONST_09  S06  C08  C13  C12   180.00   0.0  0
 V1H  CONST_10  C14  C11  C12  C13   180.00   0.0  0
 V1H  CONST_11  H8   C10  C09  C08   180.00   0.0  0
 V1H  CONST_12  H9   C12  C13  C08   180.00   0.0  0
 V1H  CONST_13  H10  C13  C08  C09   180.00   0.0  0
 V1H  CONST_14  H7   C09  C10  C11   180.00   0.0  0
 V1H  Var_01    C04  N05  C16  C03   -15.58  30.0  1
 V1H  Var_02    C08  S06  N05  C04   -61.48  30.0  3
 V1H  Var_03    N05  S06  C08  C09   -89.13  30.0  2
 V1H  Var_04    H11  C14  C11  C10    89.66  30.0  2
 V1H  Var_05    H1   C01  O02  C03  -178.19  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 V1H  chir_01  C03  O02  C16  C04  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 V1H  plan-1  C08  0.020
 V1H  plan-1  C09  0.020
 V1H  plan-1  C10  0.020
 V1H  plan-1  C11  0.020
 V1H  plan-1  C12  0.020
 V1H  plan-1  C13  0.020
 V1H  plan-1  C14  0.020
 V1H  plan-1  S06  0.020
 V1H  plan-1  H7   0.020
 V1H  plan-1  H8   0.020
 V1H  plan-1  H9   0.020
 V1H  plan-1  H10  0.020

